id int64 553 295M | buildingblock1_smiles stringclasses 271
values | buildingblock2_smiles stringclasses 693
values | buildingblock3_smiles stringclasses 866
values | molecule_smiles stringlengths 44 121 | protein_name stringclasses 3
values | binds int64 0 1 |
|---|---|---|---|---|---|---|
248,601,737 | O=C(O)C[C@@H](Cc1ccc(F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COC(C)(CN)C1CC1 | CCOC(=O)c1cccnc1N | CCOC(=O)c1cccnc1Nc1nc(NCC(C)(OC)C2CC2)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(F)cc2)n1 | sEH | 0 |
249,285,301 | O=C(O)C[C@@H](Cc1ccc(F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(-n2cncn2)cc1 | Nc1cc(F)c(F)cc1Br | O=C(C[C@@H](Cc1ccc(F)cc1)Nc1nc(Nc2ccc(-n3cncn3)cc2)nc(Nc2cc(F)c(F)cc2Br)n1)N[Dy] | HSA | 0 |
230,916,140 | O=C(Nc1ncc(Br)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(C2CC2)cs1 | Cc1nc(N)ccc1[N+](=O)[O-] | Cc1nc(Nc2nc(Nc3nc(C4CC4)cs3)nc(Nc3ncc(Br)nc3C(=O)N[Dy])n2)ccc1[N+](=O)[O-] | sEH | 0 |
287,523,149 | O=C(O)[C@@H]1Cc2ccccc2N1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O | Cl.Cl.NCC(=O)Nc1nccs1 | O=C1CCC(N2Cc3c(Nc4nc(NCC(=O)Nc5nccs5)nc(N5c6ccccc6C[C@H]5C(=O)N[Dy])n4)cccc3C2=O)C(=O)N1 | sEH | 0 |
64,157,196 | N#Cc1ccc(C[C@@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Nc1ccc2cc(Br)ccc2c1 | NCCN1CCCOCC1 | N#Cc1ccc(C[C@@H](CC(=O)N[Dy])Nc2nc(NCCN3CCCOCC3)nc(Nc3ccc4cc(Br)ccc4c3)n2)cc1 | BRD4 | 0 |
216,838,038 | O=C(Nc1cccnc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)OC(=O)N1CCN(c2ccccc2N)CC1 | COC(=O)c1ccsc1N | COC(=O)c1ccsc1Nc1nc(Nc2ccccc2N2CCN(C(=O)OC(C)(C)C)CC2)nc(Nc2cccnc2C(=O)N[Dy])n1 | BRD4 | 0 |
132,135,909 | O=C(N[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CS(=O)(=O)c1cccc(N)c1 | Cc1ccc(CN)n1C | Cc1ccc(CNc2nc(Nc3cccc(S(C)(=O)=O)c3)nc(N[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)n1C | BRD4 | 0 |
82,970,007 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(N)cc(F)c1 | Nc1nc2cc([N+](=O)[O-])ccc2[nH]1 | COC(=O)c1cc(F)cc(Nc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3nc4cc([N+](=O)[O-])ccc4[nH]3)n2)c1 | BRD4 | 0 |
289,854,557 | O=C(O)[C@H]1CCN1C(=O)OCC1c2ccccc2-c2ccccc21 | CC(CN)OC(C)(C)C.Cl | Cl.Cl.NCc1ccncc1C(F)(F)F | CC(CNc1nc(NCc2ccncc2C(F)(F)F)nc(N2CC[C@@H]2C(=O)N[Dy])n1)OC(C)(C)C | sEH | 0 |
210,104,404 | O=C(Nc1cccc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCCC2=O)cc1 | CCOC(=O)c1ncccc1N | CCOC(=O)c1ncccc1Nc1nc(Nc2ccc(N3CCCC3=O)cc2)nc(Nc2cccc(C(=O)N[Dy])c2)n1 | HSA | 0 |
49,157,740 | Cc1cc(Br)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | CCSCCN.Cl | C=C(Cl)CN.Cl | C=C(Cl)CNc1nc(NCCSCC)nc(Nc2c(C)cc(Br)cc2C(=O)N[Dy])n1 | HSA | 0 |
159,328,419 | O=C(Nc1cc(Br)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1OC | Nc1n[nH]c2c(F)c(F)ccc12 | COc1ccc(Nc2nc(Nc3cc(Br)cc(C(=O)N[Dy])c3)nc(Nc3n[nH]c4c(F)c(F)ccc34)n2)cc1OC | BRD4 | 0 |
47,218,771 | Cc1cc(Br)c(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ncc1Cl | CCOC(=O)c1coc(N)n1 | CCOC(=O)c1coc(Nc2nc(Nc3cc(C)c(Cl)cn3)nc(Nc3cc(C(=O)N[Dy])c(Br)cc3C)n2)n1 | HSA | 0 |
20,502,203 | CCC(C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc(Cl)c(C(F)(F)F)c1 | Cl.Cl.NCc1cccc(-n2ccnn2)c1 | CCC(C)C(Nc1nc(NCc2cccc(-n3ccnn3)c2)nc(Nc2ccc(Cl)c(C(F)(F)F)c2)n1)C(=O)N[Dy] | sEH | 0 |
260,003,043 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc([N+](=O)[O-])c1 | N#Cc1cccc(N)n1 | CN1CC(CN)CC1=O | CN1CC(CNc2nc(Nc3cccc(C#N)n3)nc(N[C@H](CC(=O)N[Dy])c3cccc([N+](=O)[O-])c3)n2)CC1=O | BRD4 | 0 |
51,878,348 | Cc1cc(C)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Cl.NCc1nnc2ncccn12 | Cl.NCC1CCCOC1 | Cc1cc(C)c(Nc2nc(NCc3nnc4ncccn34)nc(NCC3CCCOC3)n2)c(C(=O)N[Dy])c1 | sEH | 0 |
187,343,915 | O=C(Nc1ccc(C(=O)O)c([N+](=O)[O-])c1)OCC1c2ccccc2-c2ccccc21 | Nc1nc(Cl)ccc1Cl | COc1ccc(N)cn1 | COc1ccc(Nc2nc(Nc3ccc(C(=O)N[Dy])c([N+](=O)[O-])c3)nc(Nc3nc(Cl)ccc3Cl)n2)cn1 | sEH | 0 |
84,160,485 | O=C(NCc1cccc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | COc1ccc([N+](=O)[O-])c(N)n1 | Nc1nc(OCc2ccccc2)c2nc[nH]c2n1 | COc1ccc([N+](=O)[O-])c(Nc2nc(NCc3cccc(C(=O)N[Dy])c3)nc(Nc3nc(OCc4ccccc4)c4nc[nH]c4n3)n2)n1 | BRD4 | 0 |
221,634,760 | O=C(Nc1cnccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC1CCNC(=O)C1 | Cl.NCCN1CCCS1(=O)=O | O=C1CC(CNc2nc(NCCN3CCCS3(=O)=O)nc(Nc3cnccc3C(=O)N[Dy])n2)CCN1 | HSA | 0 |
103,275,964 | O=C(N[C@@H](Cc1ccccc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(F)c(F)cc1[N+](=O)[O-] | Cn1nccc1CN | Cn1nccc1CNc1nc(Nc2cc(F)c(F)cc2[N+](=O)[O-])nc(N[C@@H](Cc2ccccc2F)C(=O)N[Dy])n1 | HSA | 0 |
64,776,080 | N#Cc1ccc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Cl.Cl.NCc1ccc(O)c2ncccc12 | CC1Cc2cc(CN)ccc2O1 | CC1Cc2cc(CNc3nc(NCc4ccc(O)c5ncccc45)nc(N[C@H](Cc4ccc(C#N)cc4)C(=O)N[Dy])n3)ccc2O1 | sEH | 0 |
285,457,068 | O=C(O)[C@@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | C=CCOCCCN | COCOCCCN | C=CCOCCCNc1nc(NCCCOCOC)nc(N2Cc3ccccc3C[C@H]2C(=O)N[Dy])n1 | BRD4 | 0 |
231,268,593 | O=C(Nc1ncc(C(=O)O)s1)OCC1c2ccccc2-c2ccccc21 | COc1ncc(N)cn1 | Cl.NCC1(OCCO)CCS(=O)(=O)C1 | COc1ncc(Nc2nc(NCC3(OCCO)CCS(=O)(=O)C3)nc(Nc3ncc(C(=O)N[Dy])s3)n2)cn1 | BRD4 | 0 |
120,663,560 | O=C(N[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1cccnc1OC(F)F | Cn1nccc1N | Cn1nccc1Nc1nc(NCc2cccnc2OC(F)F)nc(N[C@H](Cc2ccc(C(F)(F)F)cc2)C(=O)N[Dy])n1 | sEH | 0 |
80,899,055 | O=C(NC1(C(=O)O)CCc2ccccc21)OCC1c2ccccc2-c2ccccc21 | COc1cccc(F)c1CN | Cn1cc(N)cn1 | COc1cccc(F)c1CNc1nc(Nc2cnn(C)c2)nc(NC2(C(=O)N[Dy])CCc3ccccc32)n1 | sEH | 0 |
246,752,177 | O=C(O)C[C@@H](Cc1ccc(Cl)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.N#CC1(NC(=O)CN)CC1 | Cc1cc(C)c(CN)c(=O)[nH]1.Cl | Cc1cc(C)c(CNc2nc(NCC(=O)NC3(C#N)CC3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(Cl)cc3)n2)c(=O)[nH]1 | sEH | 0 |
30,434,908 | COc1cc(C(=O)O)c(N)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cnc(Cl)cn1 | COC[C@H](CN)OC | COC[C@H](CNc1nc(Nc2cnc(Cl)cn2)nc(Nc2cc(N)c(C(=O)N[Dy])cc2OC)n1)OC | HSA | 0 |
148,310,155 | O=C(Nc1c(F)cc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CN1C(=O)Cc2cc(CN)ccc21.Cl | NCCc1ncc(Br)s1 | CN1C(=O)Cc2cc(CNc3nc(NCCc4ncc(Br)s4)nc(Nc4c(F)cc(Br)cc4C(=O)N[Dy])n3)ccc21 | HSA | 0 |
45,128,046 | C[C@@]1(C(=O)O)CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC(=O)Nc1nccs1 | Cl.Cl.NCc1nc2c(F)c(F)ccc2[nH]1 | C[C@@]1(C(=O)N[Dy])CCCN1c1nc(NCC(=O)Nc2nccs2)nc(NCc2nc3c(F)c(F)ccc3[nH]2)n1 | BRD4 | 0 |
163,746,095 | O=C(Nc1cc(C(=O)O)ccc1Br)OCC1c2ccccc2-c2ccccc21 | C[Si](C)(C)C#Cc1ccc(N)cn1 | Cn1c(N)cc(=O)n(C)c1=O | Cn1c(Nc2nc(Nc3ccc(C#C[Si](C)(C)C)nc3)nc(Nc3cc(C(=O)N[Dy])ccc3Br)n2)cc(=O)n(C)c1=O | sEH | 0 |
71,394,521 | O=C(CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)OC1CCCCC1 | Cl.NCC1CNC(=O)C1 | Cc1cc(Cl)ncc1N | Cc1cc(Cl)ncc1Nc1nc(NCC2CNC(=O)C2)nc(N[C@@H](CCC(=O)OC2CCCCC2)C(=O)N[Dy])n1 | sEH | 0 |
11,814,574 | CC(=O)c1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Nc1ccc(N2CCC(N3CCOCC3)CC2)cc1 | NCc1cn(-c2ccccc2)nc1-c1ccncc1 | CC(=O)c1ccc(C[C@H](Nc2nc(NCc3cn(-c4ccccc4)nc3-c3ccncc3)nc(Nc3ccc(N4CCC(N5CCOCC5)CC4)cc3)n2)C(=O)N[Dy])cc1 | HSA | 0 |
34,955,642 | COc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1OC | CCC(CN)Oc1ccccc1C.Cl | Cc1nnc(N)s1 | CCC(CNc1nc(Nc2nnc(C)s2)nc(N[C@@H](Cc2ccc(OC)c(OC)c2)C(=O)N[Dy])n1)Oc1ccccc1C | sEH | 0 |
216,670,366 | O=C(Nc1ccccc1C(=O)c1ccccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)C(O)CCC2 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(Nc4ccc5c(c4)C(O)CCC5)nc(Nc4ccccc4C(=O)c4ccccc4C(=O)N[Dy])n3)ccc2[nH]1 | HSA | 0 |
256,445,137 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(C(F)(F)F)cc1 | Cc1cnc(CCN)s1.Cl.Cl | NCCC1CCOC1 | Cc1cnc(CCNc2nc(NCCC3CCOC3)nc(N[C@H](CC(=O)N[Dy])c3ccc(C(F)(F)F)cc3)n2)s1 | HSA | 0 |
129,833,007 | O=C(N[C@H]1CCC[C@@H]1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1ccnc(N)c1 | NCCC(=O)NCc1ccncc1 | COC(=O)c1ccnc(Nc2nc(NCCC(=O)NCc3ccncc3)nc(N[C@H]3CCC[C@@H]3C(=O)N[Dy])n2)c1 | BRD4 | 0 |
119,715,685 | O=C(N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2ncccc2c1 | CCC1=NN(Cc2ccccc2C)C(=O)C1CCN | CCC1=NN(Cc2ccccc2C)C(=O)C1CCNc1nc(Nc2ccc3ncccc3c2)nc(N[C@H](Cc2ccc(-c3ccccc3)cc2)C(=O)N[Dy])n1 | HSA | 0 |
216,783,651 | O=C(Nc1ccccc1C(=O)c1ccccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ncc[nH]c1=O | Cc1ccc(Cl)c(N)c1 | Cc1ccc(Cl)c(Nc2nc(Nc3ccccc3C(=O)c3ccccc3C(=O)N[Dy])nc(Nc3ncc[nH]c3=O)n2)c1 | BRD4 | 0 |
234,637,177 | O=C(O)C1CN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 | Cc1ccc([N+](=O)[O-])c(N)n1 | C=CCOC(C)CN | C=CCOC(C)CNc1nc(Nc2nc(C)ccc2[N+](=O)[O-])nc(N2CC(C(=O)N[Dy])C2)n1 | HSA | 0 |
142,234,508 | O=C(Nc1c(C(=O)O)cnn1CCO)OCC1c2ccccc2-c2ccccc21 | Cl.NCCN1CCCS1(=O)=O | C=C1CCC(CN)CC1.Cl | C=C1CCC(CNc2nc(NCCN3CCCS3(=O)=O)nc(Nc3c(C(=O)N[Dy])cnn3CCO)n2)CC1 | sEH | 0 |
283,988,378 | O=C(O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)OCC1c2ccccc2-c2ccccc21 | NC1COC1 | Cl.NCc1nc(-c2ccco2)n[nH]1 | O=C(N[Dy])[C@@H]1C[C@@H]2CCCC[C@@H]2N1c1nc(NCc2nc(-c3ccco3)n[nH]2)nc(NC2COC2)n1 | sEH | 0 |
128,182,194 | O=C(N[C@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | N#Cc1cncnc1N | Nc1cc2cccnc2c2ncccc12 | N#Cc1cncnc1Nc1nc(Nc2cc3cccnc3c3ncccc23)nc(N[C@H](Cc2csc3ccccc23)C(=O)N[Dy])n1 | BRD4 | 0 |
222,475,131 | O=C(Nc1nc(-c2ccc(C(=O)O)cc2)cs1)OCC1c2ccccc2-c2ccccc21 | COCC1(CN)CCCCC1 | NCCNC(=O)c1cccnc1 | COCC1(CNc2nc(NCCNC(=O)c3cccnc3)nc(Nc3nc(-c4ccc(C(=O)N[Dy])cc4)cs3)n2)CCCCC1 | BRD4 | 0 |
106,386,089 | O=C(N[C@@H](Cc1cccs1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | N#Cc1ccccc1N | Cl.NCC1OCCc2ccsc21 | N#Cc1ccccc1Nc1nc(NCC2OCCc3ccsc32)nc(N[C@@H](Cc2cccs2)C(=O)N[Dy])n1 | sEH | 0 |
103,735,011 | O=C(N[C@@H](Cc1cccnc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cc(Br)ccc1N | Nc1nc(OCc2ccccc2)c2nc[nH]c2n1 | COc1cc(Br)ccc1Nc1nc(Nc2nc(OCc3ccccc3)c3nc[nH]c3n2)nc(N[C@@H](Cc2cccnc2)C(=O)N[Dy])n1 | BRD4 | 0 |
55,734,042 | Cc1ccc(C(CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | COC(=O)c1cc(Cl)ccc1N | CS(=O)(=O)c1cccc(N)c1 | COC(=O)c1cc(Cl)ccc1Nc1nc(Nc2cccc(S(C)(=O)=O)c2)nc(NC(CC(=O)N[Dy])c2ccc(C)cc2)n1 | BRD4 | 0 |
41,120,512 | COc1nccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | NCc1cccc(C(F)(F)F)n1 | C#Cc1cccc(N)c1 | C#Cc1cccc(Nc2nc(NCc3cccc(C(F)(F)F)n3)nc(Nc3c(C(=O)N[Dy])ccnc3OC)n2)c1 | HSA | 0 |
184,783,451 | O=C(Nc1ccc(C(=O)O)c(Cl)c1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1csc(=O)[nH]1 | Cc1cc(C)c(CN)c(=O)[nH]1.Cl | Cc1cc(C)c(CNc2nc(NCc3csc(=O)[nH]3)nc(Nc3ccc(C(=O)N[Dy])c(Cl)c3)n2)c(=O)[nH]1 | sEH | 0 |
60,417,907 | Cc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | Cl.Cl.NCc1ccc(O)c2ncccc12 | COc1cncc(N)n1 | COc1cncc(Nc2nc(NCc3ccc(O)c4ncccc34)nc(Nc3cccc(C)c3C(=O)N[Dy])n2)n1 | HSA | 0 |
6,155,064 | C=CCC(CC=C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | N#Cc1ccc(N)c([N+](=O)[O-])c1 | CCN1C(=O)C[C@H](CN)[C@H]1c1ccncc1 | C=CCC(CC=C)(Nc1nc(NC[C@H]2CC(=O)N(CC)[C@@H]2c2ccncc2)nc(Nc2ccc(C#N)cc2[N+](=O)[O-])n1)C(=O)N[Dy] | BRD4 | 0 |
19,178,180 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCc1cnoc1C1CC1 | Nc1ccc(Cl)nc1 | CC(OC(C)(C)C)C(Nc1nc(NCc2cnoc2C2CC2)nc(Nc2ccc(Cl)nc2)n1)C(=O)N[Dy] | sEH | 0 |
294,000,414 | O=C(O)[C@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCOCC2)cn1 | N#Cc1ccc2nc(N)sc2c1 | N#Cc1ccc2nc(Nc3nc(Nc4ccc(N5CCOCC5)cn4)nc(N4Cc5ccccc5C[C@@H]4C(=O)N[Dy])n3)sc2c1 | BRD4 | 0 |
191,115,945 | O=C(Nc1ccc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.Cn1ccnc1Cn1c(CCCN)nc2c1CCCC2 | Cl.NCC(F)(F)C(N)=O | Cn1ccnc1Cn1c(CCCNc2nc(NCC(F)(F)C(N)=O)nc(Nc3ccc(C(=O)N[Dy])cc3F)n2)nc2c1CCCC2 | BRD4 | 0 |
150,084,426 | O=C(Nc1c(F)cc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | NCc1ccnc(-n2cncn2)c1 | CC(CN)Cn1cccn1 | CC(CNc1nc(NCc2ccnc(-n3cncn3)c2)nc(Nc2c(F)cc(C(=O)N[Dy])cc2F)n1)Cn1cccn1 | BRD4 | 0 |
83,447,412 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccnc(C(N)=O)c1 | Nc1ccc(N2CCOCC2)cn1 | NC(=O)c1cc(CNc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3ccc(N4CCOCC4)cn3)n2)ccn1 | BRD4 | 0 |
143,499,823 | O=C(Nc1c(C(=O)O)sc2ncccc12)OCC1c2ccccc2-c2ccccc21 | NCC[C@@H]1COC[C@H]1O | CS(=O)(=O)Nc1cccc(N)c1 | CS(=O)(=O)Nc1cccc(Nc2nc(NCC[C@@H]3COC[C@H]3O)nc(Nc3c(C(=O)N[Dy])sc4ncccc34)n2)c1 | HSA | 0 |
32,802,894 | COc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)cc1OC | CCON(C)C(=O)CN.Cl | Cc1cc(C)c(CN)c(=O)[nH]1.Cl | CCON(C)C(=O)CNc1nc(NCc2c(C)cc(C)[nH]c2=O)nc(Nc2cc(OC)c(OC)cc2C(=O)N[Dy])n1 | BRD4 | 0 |
223,239,475 | O=C(Nc1nc(-c2ccc(C(=O)O)cc2)cs1)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2[nH]ccc12 | Cl.NCc1ccnc(C(N)=O)c1 | NC(=O)c1cc(CNc2nc(Nc3nc(-c4ccc(C(=O)N[Dy])cc4)cs3)nc(Nc3cccc4[nH]ccc34)n2)ccn1 | HSA | 0 |
138,075,181 | O=C(Nc1c(C(=O)O)ccc(Br)c1F)OCC1c2ccccc2-c2ccccc21 | NCc1cc(F)cc(F)c1 | CN1CCN(C(=O)CCN)CC1 | CN1CCN(C(=O)CCNc2nc(NCc3cc(F)cc(F)c3)nc(Nc3c(C(=O)N[Dy])ccc(Br)c3F)n2)CC1 | HSA | 0 |
193,800,935 | O=C(Nc1ccc(C(=O)O)cc1OC(F)(F)F)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)COC2=O | Cc1cc(O)ccc1N | Cc1cc(O)ccc1Nc1nc(Nc2ccc3c(c2)COC3=O)nc(Nc2ccc(C(=O)N[Dy])cc2OC(F)(F)F)n1 | sEH | 0 |
41,613,846 | CS(=O)(=O)c1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | COC1(CN)CCOC1.Cl | CC(CN)OC(C)(C)C.Cl | COC1(CNc2nc(NCC(C)OC(C)(C)C)nc(Nc3cc(S(C)(=O)=O)ccc3C(=O)N[Dy])n2)CCOC1 | BRD4 | 0 |
46,462,935 | Cc1c(Br)ccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | N#Cc1cc(N)ccc1F | Cl.Cn1cc(N)ccc1=O | Cc1c(Br)ccc(C(=O)N[Dy])c1Nc1nc(Nc2ccc(F)c(C#N)c2)nc(Nc2ccc(=O)n(C)c2)n1 | BRD4 | 0 |
285,184 | C#CC[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1cccc(N)n1 | N#Cc1ccsc1N | C#CC[C@@H](CC(=O)N[Dy])Nc1nc(Nc2cccc(OC)n2)nc(Nc2sccc2C#N)n1 | HSA | 0 |
150,893,196 | O=C(Nc1c(F)ccc(Br)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC(F)(F)CC1CC1 | NCc1ccsc1Br | O=C(N[Dy])c1c(Br)ccc(F)c1Nc1nc(NCc2ccsc2Br)nc(NCC(F)(F)CC2CC2)n1 | BRD4 | 0 |
149,404,506 | O=C(Nc1c(F)cc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | CN1CCN(C(=O)CN)CC1 | CC(=O)SCCN.Cl | CC(=O)SCCNc1nc(NCC(=O)N2CCN(C)CC2)nc(Nc2c(F)cc(C(=O)N[Dy])cc2F)n1 | BRD4 | 0 |
237,427,483 | O=C(O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | Nc1ccncc1[N+](=O)[O-] | CCOc1ccnc(N)c1 | CCOc1ccnc(Nc2nc(Nc3ccncc3[N+](=O)[O-])nc(NC(CC(=O)N[Dy])c3ccc(Br)cc3)n2)c1 | HSA | 0 |
251,821,249 | O=C(O)C[C@@H](Cc1cccc(F)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CN1CCN(CCN)CC1 | Nc1ccc(C(=O)N2CCOCC2)cc1 | CN1CCN(CCNc2nc(Nc3ccc(C(=O)N4CCOCC4)cc3)nc(N[C@@H](CC(=O)N[Dy])Cc3cccc(F)c3)n2)CC1 | HSA | 0 |
256,263,840 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(C(F)(F)F)cc1 | COc1cc(C#N)c(F)cc1N | Cl.Cl.NCCc1nccn1C(F)F | COc1cc(C#N)c(F)cc1Nc1nc(NCCc2nccn2C(F)F)nc(N[C@H](CC(=O)N[Dy])c2ccc(C(F)(F)F)cc2)n1 | BRD4 | 0 |
207,263,438 | O=C(Nc1cccc(-c2cccc(C(=O)O)c2)c1O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(CN)cc1C#N.Cl | Nc1nnc(S)s1 | COc1ccc(CNc2nc(Nc3nnc(S)s3)nc(Nc3cccc(-c4cccc(C(=O)N[Dy])c4)c3O)n2)cc1C#N | sEH | 0 |
176,926,862 | O=C(Nc1cc(I)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1nc(CN)oc1C.Cl.Cl | COc1ccc(CN)cc1CN1CCOCC1.Cl.Cl | COc1ccc(CNc2nc(NCc3nc(C)c(C)o3)nc(Nc3cc(I)ccc3C(=O)N[Dy])n2)cc1CN1CCOCC1 | sEH | 0 |
74,233,121 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CN1CC(CCN)CC1=O | Nc1cncc(F)c1 | CN1CC(CCNc2nc(Nc3cncc(F)c3)nc(NC(Cc3ccccc3)C(=O)N[Dy])n2)CC1=O | sEH | 0 |
250,242,866 | O=C(O)C[C@@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCC1CCCCC(F)(F)C1 | NCCC(O)C1CCCC1 | O=C(C[C@@H](Cc1ccc(I)cc1)Nc1nc(NCCC(O)C2CCCC2)nc(NCC2CCCCC(F)(F)C2)n1)N[Dy] | sEH | 0 |
160,101,464 | O=C(Nc1cc(Br)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1nc(Cl)cc(Cl)n1 | Cl.NCC1CC(CC(N)=O)CO1 | NC(=O)CC1COC(CNc2nc(Nc3cc(Br)cc(C(=O)N[Dy])c3)nc(Nc3nc(Cl)cc(Cl)n3)n2)C1 | sEH | 0 |
144,657,717 | O=C(Nc1c(Cl)c(Cl)nc(C(=O)O)c1Cl)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)c(F)c(Cl)c1 | NCC1CCCCC(F)(F)C1 | O=C(N[Dy])c1nc(Cl)c(Cl)c(Nc2nc(NCC3CCCCC(F)(F)C3)nc(Nc3cc(Cl)c(F)c(Cl)c3)n2)c1Cl | BRD4 | 0 |
120,546,657 | O=C(N[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | N#Cc1cccc(N)n1 | Cl.Cl.NCc1ncccc1F | N#Cc1cccc(Nc2nc(NCc3ncccc3F)nc(N[C@H](Cc3ccc(C(F)(F)F)cc3)C(=O)N[Dy])n2)n1 | BRD4 | 0 |
218,061,980 | O=C(Nc1ccnc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | CNC(=O)COCCN.Cl | COc1ccc(N)c(Cl)c1 | CNC(=O)COCCNc1nc(Nc2ccnc(C(=O)N[Dy])c2)nc(Nc2ccc(OC)cc2Cl)n1 | sEH | 0 |
182,948,700 | O=C(Nc1ccc(C(=O)O)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1ccnc(-c2ccccc2)c1 | Cl.Cl.NCC(O)c1ccncc1 | O=C(O)c1cc(Nc2nc(NCC(O)c3ccncc3)nc(Nc3ccnc(-c4ccccc4)c3)n2)ccc1C(=O)N[Dy] | BRD4 | 0 |
286,870,987 | O=C(O)[C@@H]1Cc2ccccc2N1C(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(=O)oc2cc(N)ccc12 | NCCCc1cc(=O)[nH][nH]1 | Cc1cc(=O)oc2cc(Nc3nc(NCCCc4cc(=O)[nH][nH]4)nc(N4c5ccccc5C[C@H]4C(=O)N[Dy])n3)ccc12 | HSA | 0 |
23,278,695 | CCS(=O)(=O)c1cc(C(=O)O)c(OC)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1ccc2cccc(N)c2n1 | COC(=O)c1cncc(N)c1 | CCS(=O)(=O)c1cc(C(=O)N[Dy])c(OC)cc1Nc1nc(Nc2cncc(C(=O)OC)c2)nc(Nc2cccc3ccc(C)nc23)n1 | BRD4 | 0 |
241,236,405 | O=C(O)COC[C@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC1CCN(CC(F)F)CC1 | COC(=O)c1cc(N)cs1 | COC(=O)c1cc(Nc2nc(NCC3CCN(CC(F)F)CC3)nc(N3CCC[C@@H]3COCC(=O)N[Dy])n2)cs1 | BRD4 | 0 |
249,085,492 | O=C(O)C[C@@H](Cc1ccc(F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cn1ccc2cc(N)ccc21 | Nc1cc(Cl)ccc1F | Cn1ccc2cc(Nc3nc(Nc4cc(Cl)ccc4F)nc(N[C@@H](CC(=O)N[Dy])Cc4ccc(F)cc4)n3)ccc21 | HSA | 0 |
135,570,243 | O=C(Nc1c(Br)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCc1nc2c(s1)COCC2 | Nc1ncc[nH]c1=O | O=C(N[Dy])c1cccc(Br)c1Nc1nc(NCCc2nc3c(s2)COCC3)nc(Nc2ncc[nH]c2=O)n1 | BRD4 | 0 |
257,481,971 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Cl)cc1 | Cc1cc(N)ccn1 | Nc1ccc2c(c1)C(O)CCC2 | Cc1cc(Nc2nc(Nc3ccc4c(c3)C(O)CCC4)nc(N[C@H](CC(=O)N[Dy])c3ccc(Cl)cc3)n2)ccn1 | sEH | 0 |
82,742,328 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2cccnc2)cs1 | CCS(=O)(=O)N1CC(CN)C1.Cl | CCS(=O)(=O)N1CC(CNc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3nc(-c4cccnc4)cs3)n2)C1 | BRD4 | 0 |
111,091,423 | O=C(N[C@@H]1CC[C@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | Nc1ncc(F)cn1 | NCc1ccc2[nH]ccc2c1 | O=C(N[Dy])[C@H]1CC[C@@H](Nc2nc(NCc3ccc4[nH]ccc4c3)nc(Nc3ncc(F)cn3)n2)C1 | HSA | 0 |
117,788,401 | O=C(N[C@H](Cc1cc(F)cc(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCSCCN.Cl | NCc1ccc(Oc2cccnc2)c(F)c1 | CCSCCNc1nc(NCc2ccc(Oc3cccnc3)c(F)c2)nc(N[C@H](Cc2cc(F)cc(F)c2)C(=O)N[Dy])n1 | HSA | 0 |
273,050,138 | O=C(O)C[C@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Nc1ncns1 | Nc1ccc(Cl)nc1 | O=C(C[C@H](Cc1cccs1)Nc1nc(Nc2ccc(Cl)nc2)nc(Nc2ncns2)n1)N[Dy] | sEH | 0 |
39,132,119 | COc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cccnc1F | COc1cc(F)ccc1N | COc1cc(F)ccc1Nc1nc(Nc2cccnc2F)nc(Nc2c(OC)cccc2C(=O)N[Dy])n1 | sEH | 0 |
212,788,346 | O=C(Nc1cccc(F)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(=O)oc2cc(N)ccc12 | Br.NCc1cccc(Br)n1 | Cc1cc(=O)oc2cc(Nc3nc(NCc4cccc(Br)n4)nc(Nc4cccc(F)c4C(=O)N[Dy])n3)ccc12 | sEH | 0 |
236,135,644 | O=C(O)C1c2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | NCc1cccc(C(=O)N2CCCC2)c1 | Cn1c(=O)cc(N)[nH]c1=O | Cn1c(=O)cc(Nc2nc(NCc3cccc(C(=O)N4CCCC4)c3)nc(N3Cc4ccccc4C3C(=O)N[Dy])n2)[nH]c1=O | HSA | 0 |
273,537,278 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(F)cc1 | CC1=CCN(CCN)CC1.Cl.Cl | Cl.NCC(=O)NCc1ccncc1 | CC1=CCN(CCNc2nc(NCC(=O)NCc3ccncc3)nc(N[C@@H](CC(=O)N[Dy])c3ccc(F)cc3)n2)CC1 | sEH | 0 |
280,577,953 | O=C(O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC=C(Cl)Cl | Nc1cccc(N2CCOCC2)c1 | O=C(N[Dy])[C@@H]1CCCN1c1nc(NCC=C(Cl)Cl)nc(Nc2cccc(N3CCOCC3)c2)n1 | HSA | 0 |
163,039,406 | O=C(Nc1cc(C(=O)O)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | N#Cc1ccc(N)cc1C(F)(F)F | CCn1nccc1CN | CCn1nccc1CNc1nc(Nc2cc(C(=O)O)cc(C(=O)N[Dy])c2)nc(Nc2ccc(C#N)c(C(F)(F)F)c2)n1 | sEH | 0 |
135,007,703 | O=C(Nc1c(Br)cc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccnc(Cl)c1 | Cc1ccc(N)c(CO)c1 | Cc1ccc(Nc2nc(Nc3ccnc(Cl)c3)nc(Nc3c(Br)cc(F)cc3C(=O)N[Dy])n2)c(CO)c1 | sEH | 0 |
45,318,642 | C[C@@]1(C(=O)O)CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccnc(C(N)=O)c1 | Cl.NCC(=O)NCc1ccncc1 | C[C@@]1(C(=O)N[Dy])CCCN1c1nc(NCC(=O)NCc2ccncc2)nc(NCc2ccnc(C(N)=O)c2)n1 | BRD4 | 0 |
133,215,553 | O=C(Nc1c(Br)cc(C(=O)O)cc1Br)OCC1c2ccccc2-c2ccccc21 | CS(=O)(=O)CC1(CN)CCOCC1.Cl | Nc1ncc(Cl)nc1Cl | CS(=O)(=O)CC1(CNc2nc(Nc3ncc(Cl)nc3Cl)nc(Nc3c(Br)cc(C(=O)N[Dy])cc3Br)n2)CCOCC1 | HSA | 0 |
55,633,430 | Cc1ccc(C(CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | CC1(C)CCOC1CCN | CC(C)(CN)CCS(C)(=O)=O.Cl | Cc1ccc(C(CC(=O)N[Dy])Nc2nc(NCCC3OCCC3(C)C)nc(NCC(C)(C)CCS(C)(=O)=O)n2)cc1 | sEH | 0 |
12,601,724 | CC(C)(C)OC(=O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCCOC1CCS(=O)(=O)C1 | NCc1cnc(N2CCOCC2)c(F)c1 | CC(C)(C)OC(=O)CC(Nc1nc(NCCOC2CCS(=O)(=O)C2)nc(NCc2cnc(N3CCOCC3)c(F)c2)n1)C(=O)N[Dy] | sEH | 0 |
118,244,106 | O=C(N[C@H](Cc1cc(F)cc(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCC1CCCC1(F)F | Cn1ccc2cc(N)ccc21 | Cn1ccc2cc(Nc3nc(NCCC4CCCC4(F)F)nc(N[C@H](Cc4cc(F)cc(F)c4)C(=O)N[Dy])n3)ccc21 | BRD4 | 0 |
102,882,799 | O=C(N[C@@H](Cc1ccccc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCCN1CCNC(=O)C1 | Nc1n[nH]c2ccc([N+](=O)[O-])cc12 | O=C1CN(CCCNc2nc(Nc3n[nH]c4ccc([N+](=O)[O-])cc34)nc(N[C@@H](Cc3ccccc3F)C(=O)N[Dy])n2)CCN1 | HSA | 0 |
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